GENERAL INFO

Title: 000262563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O8S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1589.29380245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1870 -0.3260 1.4304 3.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0728 -143.2387 -147.6216 27.7527 -2.4197 -7.5372

JOB |

Energies

Energy Value Units
SCF Done: -1589.29369361 Eh
Zero-point correction 0.249541 Eh
Thermal correction to Energy 0.272779 Eh
Thermal correction to Enthalpy 0.273723 Eh
Thermal correction to Gibbs Free Energy 0.194523 Eh
Sum of electronic and zero-point Energies -1589.044152 Eh
Sum of electronic and thermal Energies -1589.020914 Eh
Sum of electronic and thermal Enthalpies -1589.019970 Eh
Sum of electronic and thermal Free Energies -1589.099170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9874 -1.7763 -0.4704 3.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9068 -151.0245 -132.3540 2.1705 16.7087 -1.5573

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